2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)propan-1-one;hydrochloride

C18H17ClN2OS — CID 3057021

IUPAC2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)propan-1-one;hydrochloride
SMILESCC(C(=O)c1ccc(Sc2ccccc2)cc1)n1ccnc1.Cl
InChIInChI=1S/C18H16N2OS.ClH/c1-14(20-12-11-19-13-20)18(21)15-7-9-17(10-8-15)22-16-5-3-2-4-6-16;/h2-14H,1H3;1H
InChIKeyNXKFBGSBEHRKAR-UHFFFAOYSA-N
MW344.87 g/mol
LogP4.90
Rot. Bonds5

About 2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)propan-1-one;hydrochloride

2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)propan-1-one;hydrochloride (PubChem CID 3057021) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is 2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)propan-1-one;hydrochloride
PubChem CID3057021
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC Name2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)propan-1-one;hydrochloride
SMILESCC(C(=O)c1ccc(Sc2ccccc2)cc1)n1ccnc1.Cl
InChIInChI=1S/C18H16N2OS.ClH/c1-14(20-12-11-19-13-20)18(21)15-7-9-17(10-8-15)22-16-5-3-2-4-6-16;/h2-14H,1H3;1H
InChIKeyNXKFBGSBEHRKAR-UHFFFAOYSA-N
XLogP4.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-Imidazol-1-yl)-1-(4-(2-phenylethyl)phenyl)ethanone
CID 52758
2-(1H-Imidazol-1-yl)-1-phenylethanone
CID 32235
1-(1,1'-Biphenyl)-4-yl-2-(1H-imidazol-1-yl)ethanone
CID 51709
Ethanone, 1-(4-cyclohexylphenyl)-2-(1H-imidazol-1-yl)-
CID 3057014
4-Imidazol-1-ylmethylthioxanthen-9-one
CID 46867543
Azole, 10
CID 53348139
1,3-Bis-(2-oxo-2-phenyl-ethyl)-3H-imidazol-1-ium
CID 10385378
1-Propanone, 3-(1H-imidazol-1-yl)-1-(4-(2-phenylethyl)phenyl)-
CID 3057015
Propiophenone, 2-(1-imidazolyl)-4'-phenethyl-, hydrochloride
CID 3057019
N-[(E)-3-(3-imidazol-1-ylpropylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5732176
{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}[4-(methylthio)phenyl]methanone
CID 16190075
1-(4-Benzylphenyl)-2-imidazol-1-ylethanone
CID 58580470

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)propan-1-one;hydrochloride?
The IUPAC name of 2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)propan-1-one;hydrochloride (CID 3057021) is 2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)propan-1-one;hydrochloride is CC(C(=O)c1ccc(Sc2ccccc2)cc1)n1ccnc1.Cl.
What is the InChIKey of 2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)propan-1-one;hydrochloride?
The InChIKey is NXKFBGSBEHRKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS.ClH/c1-14(20-12-11-19-13-20)18(21)15-7-9-17(10-8-15)22-16-5-3-2-4-6-16;/h2-14H,1H3;1H.
What are the key properties of 2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)propan-1-one;hydrochloride?
2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)propan-1-one;hydrochloride has a molecular weight of 344.87 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-1-(4-phenylsulfanylphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 3057021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).